(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C22H28N2O2S — CID 133127610

IUPAC(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H28N2O2S/c1-27(25,26)22-11-8-19(9-12-22)13-23-14-20-7-10-21(17-23)24(16-20)15-18-5-3-2-4-6-18/h2-6,8-9,11-12,20-21H,7,10,13-17H2,1H3/t20-,21+/m1/s1
InChIKeyANTPDYJSQSYHTO-RTWAWAEBSA-N
MW384.54 g/mol
LogP3.19
Rot. Bonds5

About (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133127610) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133127610
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H28N2O2S/c1-27(25,26)22-11-8-19(9-12-22)13-23-14-20-7-10-21(17-23)24(16-20)15-18-5-3-2-4-6-18/h2-6,8-9,11-12,20-21H,7,10,13-17H2,1H3/t20-,21+/m1/s1
InChIKeyANTPDYJSQSYHTO-RTWAWAEBSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133109803
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133127610) is (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CS(=O)(=O)c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)cc1.
What is the InChIKey of (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is ANTPDYJSQSYHTO-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-27(25,26)22-11-8-19(9-12-22)13-23-14-20-7-10-21(17-23)24(16-20)15-18-5-3-2-4-6-18/h2-6,8-9,11-12,20-21H,7,10,13-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 384.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133127610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).